Comment on "Chemical versus van der Waals Interaction: The role of the Heteroatom in the Flat Adsorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface"
W. Ji1, L. A. Zotti2, H.-J. Gao3, and W. A. Hofer4
1Centre for the Physics of Materials & Department of Physics McGill University Montréal, Canada H3A 2T8
2Departamento de Física Teórica de la Materia Condensada Universidad Autónoma de Madrid, E-28049 Madrid, Spain
3Institute of Physics, Chinese Academy of Sciences Beijing 100080, China
4Surface Science Research Centre University of Liverpool L69 3BX Liverpool, United Kingdom
DOI:10.1103/PhysRevLett.104.099703 Publication Date: 5 Mar 2010
In a recent Letter , Atodiresei et al. found that standard density function theory (DFT) suggests chemisorption of benzene (Bz), but physisorption of Pyridine (Py) and Pyrazine (Pz) on Cu(110). However, the inclusion of nonself- consistent van der Waals (vdW) corrections to standard DFT could change the suggested physisorption of Py on Cu(110) to chemisorption, while that of Pz remains physisorbed also with vdW corrections. Based on this change and some supplementary analysis, the authors concluded that vdW corrections are crucial for a reliable study of -conjugated heterocycle molecules adsorbed on Cu(110). But as a more thorough analysis, presented here, reveals, the structures adopted in the Letter are not in fact the most stable configurations. A different, and more stable adsorption configuration leads to a much shorter molecule-substrate distance (MSD) even within standard DFT methods, strongly indicating the chemisorbed nature of Pz adsorbed on Cu(110), and contradicting
View: Phys. Rev. Lett.
104, 099703 (2010)